Alternatives and similar repositories for SmartCADD:

Users that are interested in SmartCADD are comparing it to the libraries listed below

• iipharma / transpharmer-repo
  ☆33Updated last month
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆60Updated last month
• jiaxianyan / DeltaDock
  ☆24Updated 6 months ago
• PKUGaoGroup / DSDPFlex
  DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
  ☆23Updated 4 months ago
• akiyamalab / cycpeptmp
  Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides
  ☆21Updated this week
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆21Updated 8 months ago
• czodrowskilab / VSFlow
  ☆85Updated 2 months ago
• ETHmodlab / dragonfly_gen
  De novo drug design with deep interactome learning
  ☆33Updated 10 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆39Updated 3 weeks ago
• PKUGaoGroup / DSDP
  Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …
  ☆57Updated 5 months ago
• meyresearch / BALM
  Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models
  ☆26Updated 4 months ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 6 months ago
• coleygroup / desp
  Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)
  ☆23Updated 3 months ago
• knu-lcbc / MolForge
  ☆23Updated last year
• dfwlab / cyclicpepedia
  ☆16Updated last year
• luoyunan / KDBNet
  Kinase–drug binding prediction with calibrated uncertainty quantification
  ☆23Updated last year
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆53Updated 3 months ago
• biomed-AI / PROTAC-RL
  ☆62Updated 2 years ago
• j9650 / MedusaGraph
  ☆28Updated 2 years ago
• gfzhou / OpenVS
  Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"
  ☆53Updated 4 months ago
• ELELAB / PDBminer
  scripts to find PBD structures for cancer driver proteins
  ☆31Updated 2 months ago
• MolecularAI / PepINVENT
  ☆23Updated last month
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆24Updated last year
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆29Updated last year
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆24Updated last month
• ashipiling / GPT_3DSMILES
  ☆21Updated 3 months ago
• SigmaGenX / TamGen
  ☆31Updated 5 months ago
• HBioquant / DiffBindFR
  Diffusion model based protein-ligand flexible docking method
  ☆104Updated 5 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆51Updated last month
• molML / traversing_chem_space
  ☆22Updated 8 months ago